[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate

C30H36N2O5S — CID 44514158

IUPAC[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(-c2ccc3c(c2CNc2ccccc2OC)C(C)=CC(C)(C)N3)c(OC)c1
InChIInChI=1S/C30H36N2O5S/c1-7-16-38(33,34)37-21-12-13-23(28(17-21)36-6)22-14-15-26-29(20(2)18-30(3,4)32-26)24(22)19-31-25-10-8-9-11-27(25)35-5/h8-15,17-18,31-32H,7,16,19H2,1-6H3
InChIKeyMIYGXFIBFAABCB-UHFFFAOYSA-N
MW536.69 g/mol
LogP6.71
Rot. Bonds10

About [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate

[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate (PubChem CID 44514158) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate
PubChem CID44514158
Molecular FormulaC30H36N2O5S
Molecular Weight536.69 g/mol
Exact Mass536.23
IUPAC Name[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(-c2ccc3c(c2CNc2ccccc2OC)C(C)=CC(C)(C)N3)c(OC)c1
InChIInChI=1S/C30H36N2O5S/c1-7-16-38(33,34)37-21-12-13-23(28(17-21)36-6)22-14-15-26-29(20(2)18-30(3,4)32-26)24(22)19-31-25-10-8-9-11-27(25)35-5/h8-15,17-18,31-32H,7,16,19H2,1-6H3
InChIKeyMIYGXFIBFAABCB-UHFFFAOYSA-N
XLogP6.71
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate?
The IUPAC name of [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate (CID 44514158) is [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate.
What is the SMILES notation for [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate?
The canonical SMILES for [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(-c2ccc3c(c2CNc2ccccc2OC)C(C)=CC(C)(C)N3)c(OC)c1.
What is the InChIKey of [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate?
The InChIKey is MIYGXFIBFAABCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-7-16-38(33,34)37-21-12-13-23(28(17-21)36-6)22-14-15-26-29(20(2)18-30(3,4)32-26)24(22)19-31-25-10-8-9-11-27(25)35-5/h8-15,17-18,31-32H,7,16,19H2,1-6H3.
What are the key properties of [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate?
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate has a molecular weight of 536.69 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate is sourced from PubChem (CID 44514158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).